3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-0.7868 -0.0501 -1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5184 1.9282 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -2.2303 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 0.5027 2.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 2.8069 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7201 0.0788 -0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5094 -1.3370 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -0.0343 0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4541 -0.1991 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8989 0.6809 -0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4285 -1.1630 0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2883 2.1061 -0.9948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0963 1.1379 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5909 -1.4717 0.7401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1122 0.8738 1.7150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1708 1.9651 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -2.4834 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -1.5383 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 -2.2657 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 0.7402 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2805 2.9207 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -0.6022 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 2.3571 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 2.8879 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 -2.5292 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -2.2775 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3621 -3.0935 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -2.9442 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 -0.6043 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 -0.5604 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 2.7225 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 0.3484 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1960 -1.2845 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9386 3.4933 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5995 -0.8818 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 -0.7351 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.8854 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -1.4160 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 0.7275 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 2.9643 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 1.4917 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -3.0726 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -3.1504 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -0.6544 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -3.2491 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4458 -1.7667 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 1.4550 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 1.0820 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 4.0051 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 0.2338 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -1.3564 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 -0.2866 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 3.0013 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 2.3248 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 3.8076 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 3.2169 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -3.3731 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 -2.0588 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 -1.5934 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 -3.0637 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 0.3515 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6453 -4.1367 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 -2.5222 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 -3.9120 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -2.3182 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 -1.4333 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -0.9027 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -3.1098 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 1.0289 3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2013 1.4047 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 0.1311 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 -2.0264 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 4.1286 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 4.1309 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1808 2.8028 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 68 1 0 0 0 0
4 15 1 0 0 0 0
4 69 1 0 0 0 0
5 31 2 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 35 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 29 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5S,6S,7R,9R,12R,13R)-5-cyclopentyl-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
4.2 InChl
InChI=1S/C28H40O7/c1-17(29)35-20-15-25(2)11-9-21(30)28(27(25,33)13-8-18-14-23(32)34-16-18)22(31)10-12-26(3,24(20)28)19-6-4-5-7-19/h9,11,14,19-22,24,30-31,33H,4-8,10,12-13,15-16H2,1-3H3/t20-,21-,22+,24+,25+,26+,27-,28+/m1/s1
4.3 InChlKey
QGQIVJAVBWSGGX-IQKHOVMASA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@]2(C=C[C@H]([C@]3([C@@H]1[C@](CC[C@@H]3O)(C)C4CCCC4)[C@]2(CCC5=CC(=O)OC5)O)O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
